N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-N-methylpyridin-4-amine

C25H25ClFN5S — CID 11420266

IUPACN-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-N-methylpyridin-4-amine
SMILESCN(CCSc1ncc(CN(C)c2ccc(F)cc2)n1-c1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C25H25ClFN5S/c1-30(22-11-13-28-14-12-22)15-16-33-25-29-17-24(32(25)23-7-3-19(26)4-8-23)18-31(2)21-9-5-20(27)6-10-21/h3-14,17H,15-16,18H2,1-2H3
InChIKeySPSRHLRWROPTLD-UHFFFAOYSA-N
MW482.03 g/mol
LogP5.92
Rot. Bonds9

About N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-N-methylpyridin-4-amine

N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-N-methylpyridin-4-amine (PubChem CID 11420266) has the molecular formula C25H25ClFN5S and a molecular weight of 482.03 g/mol. Its IUPAC name is N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-N-methylpyridin-4-amine.

Molecular Properties

Compound NameN-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-N-methylpyridin-4-amine
PubChem CID11420266
Molecular FormulaC25H25ClFN5S
Molecular Weight482.03 g/mol
Exact Mass481.15
IUPAC NameN-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-N-methylpyridin-4-amine
SMILESCN(CCSc1ncc(CN(C)c2ccc(F)cc2)n1-c1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C25H25ClFN5S/c1-30(22-11-13-28-14-12-22)15-16-33-25-29-17-24(32(25)23-7-3-19(26)4-8-23)18-31(2)21-9-5-20(27)6-10-21/h3-14,17H,15-16,18H2,1-2H3
InChIKeySPSRHLRWROPTLD-UHFFFAOYSA-N
XLogP5.92
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.03
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-N-methylpyridin-4-amine?
The IUPAC name of N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-N-methylpyridin-4-amine (CID 11420266) is N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-N-methylpyridin-4-amine.
What is the SMILES notation for N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-N-methylpyridin-4-amine?
The canonical SMILES for N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-N-methylpyridin-4-amine is CN(CCSc1ncc(CN(C)c2ccc(F)cc2)n1-c1ccc(Cl)cc1)c1ccncc1.
What is the InChIKey of N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-N-methylpyridin-4-amine?
The InChIKey is SPSRHLRWROPTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5S/c1-30(22-11-13-28-14-12-22)15-16-33-25-29-17-24(32(25)23-7-3-19(26)4-8-23)18-31(2)21-9-5-20(27)6-10-21/h3-14,17H,15-16,18H2,1-2H3.
What are the key properties of N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-N-methylpyridin-4-amine?
N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-N-methylpyridin-4-amine has a molecular weight of 482.03 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-N-methylpyridin-4-amine is sourced from PubChem (CID 11420266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).